49795619
  -OEChem-05132420082D

 46 49  0     1  0  0  0  0  0999 V2000
    8.8600   -2.2811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -3.0859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.4764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9690   -0.5248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    0.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7936    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0707    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6908    1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9679    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7780    2.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    3.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4852    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3572   -1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6827   -0.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5590   -0.3342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7784    0.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3790   -0.7154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -3.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.0911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3596    0.4379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    0.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1930    2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    1.7609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092    3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0511    3.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    4.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 22  1  0  0  0  0
  3 25  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 12  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  2  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49795619

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
524

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgAQAAAADgjBmgQ+wJLIEACoAjV3VACCgCAxAiAI2CE4ZJgIIPLAlZGEIAhglADIyAcciMCPyAACAAACAACQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methyl-5-(3-pyridyl)-3-[(4-vinylphenyl)methyl]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-[(4-ethenylphenyl)methyl]-3-methyl-5-(3-pyridinyl)-1H-indol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[(4-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1<I>H</I>-indol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[(4-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1H-indol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[(4-ethenylphenyl)methyl]-3-methyl-5-pyridin-3-yl-1H-indol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methyl-5-(3-pyridyl)-3-(4-vinylbenzyl)oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H20N2O/c1-3-16-6-8-17(9-7-16)14-23(2)20-13-18(19-5-4-12-24-15-19)10-11-21(20)25-22(23)26/h3-13,15H,1,14H2,2H3,(H,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
GAJNOWCKJOZNRQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
340.157563266

> <PUBCHEM_MOLECULAR_FORMULA>
C23H20N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=C(C=CC(=C2)C3=CN=CC=C3)NC1=O)CC4=CC=C(C=C4)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2=C(C=CC(=C2)C3=CN=CC=C3)NC1=O)CC4=CC=C(C=C4)C=C

> <PUBCHEM_CACTVS_TPSA>
42

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.157563266

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  15  8
11  16  8
12  14  8
13  14  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  24  8
24  25  8
3  22  8
3  25  8
4  9  3
5  10  8
5  8  8
8  12  8

$$$$